CID 3037726

Wv 1501

Structural Information

Molecular Formula
C13H16N2O
SMILES
C1CCN2[C@H](C1)[C@@H](OC2=N)C3=CC=CC=C3
InChI
InChI=1S/C13H16N2O/c14-13-15-9-5-4-8-11(15)12(16-13)10-6-2-1-3-7-10/h1-3,6-7,11-12,14H,4-5,8-9H2/t11-,12+/m1/s1
InChIKey
QWWGGRPXPAXLID-NEPJUHHUSA-N
Compound name
(1S,8aR)-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

216.12627 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.133546 147.4
[M+Na]+ 239.115488 153.1
[M-H]- 215.118994 153.5
[M+NH4]+ 234.160093 165.5
[M+K]+ 255.089428 150.3
[M+H-H2O]+ 199.123530 139.9
[M+HCOO]- 261.124471 166.2
[M+CH3COO]- 275.140121 159.3
[M+Na-2H]- 237.100936 152.1
[M]+ 216.12572142 141.9
[M]- 216.12681858 141.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe